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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:04:58 UTC

Update Date

2021-09-26 23:05:52 UTC

HMDB ID

HMDB0252935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Granotapide

Description

Granotapide belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on Granotapide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Granotapide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Granotapide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310211603242D          

 52 55  0  0  0  0            999 V2000
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M  END

HMDB0252935
     RDKit          3D
Granotapide
 89 92  0  0  0  0  0  0  0  0999 V2000
   -9.3366   -2.4912   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310211603242D          

 52 55  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0252935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

> <INCHI_KEY>
FPUQGCOBYOXAED-UHFFFAOYSA-N

> <FORMULA>
C39H37F3N2O8

> <MOLECULAR_WEIGHT>
718.726

> <EXACT_MASS>
718.250200648

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.42135109507366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.4667364543333345

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.440769026861965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2855862354942391

> <JCHEM_POLAR_SURFACE_AREA>
128.30999999999997

> <JCHEM_REFRACTIVITY>
188.35699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252935
     RDKit          3D
Granotapide
 89 92  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 35 41  2  0
  6 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
  6 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 41 12  1  0
 52 47  1  0
 24 19  1  0
 34 25  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  7 58  1  0
  7 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 26 69  1  0
 27 70  1  0
 33 71  1  0
 34 72  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
 45 80  1  0
 45 81  1  0
 46 82  1  0
 46 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0     -11.701   7.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.367   6.573   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.367   5.033   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.034   4.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.700   5.033   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.034   2.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.034   1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.700   0.413   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.700  -1.127   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.366  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.366  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.033  -4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.033  -5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.366  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.700  -5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.700  -4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.034  -6.517   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.367  -5.747   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -9.034  -8.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -7.700  -8.827   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.367  -8.827   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.366  -8.057   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.033  -8.827   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.033 -10.367   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.699  -8.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.699  -6.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.365  -5.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.032  -8.057   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.365  -8.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.365 -10.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.032 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.032 -12.677   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.365 -13.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.699 -12.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.699 -11.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.365 -14.987   0.000  0.00  0.00           C+0
HETATM   39  F   UNK     0      -2.365 -16.527   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0      -3.905 -14.987   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      -0.825 -14.987   0.000  0.00  0.00           F+0
HETATM   42  C   UNK     0     -10.574   2.723   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.344   1.389   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.884   1.389   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.654   2.723   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.884   4.056   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.344   4.056   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.494   2.723   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.724   1.389   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.724   4.056   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.184   4.056   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.414   2.723   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   42   48                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42    6   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48    6   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0252935
HETATM    1  C1  UNL     1      -9.337  -2.491  -0.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.081  -2.465   0.015  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.380  -1.290  -0.257  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.198  -0.975   0.420  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.699  -1.713   1.274  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.581   0.318   0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.505   0.012  -0.976  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.472  -0.794  -0.769  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.462  -0.960   0.088  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.345  -0.223   1.078  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.377  -2.014  -0.053  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.055  -1.338  -0.103  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.083   0.008  -0.166  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.334   0.603  -0.171  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.500  -0.169  -0.111  1.00  0.00           C  
HETATM   16  N1  UNL     1       3.739   0.589  -0.215  1.00  0.00           N  
HETATM   17  C12 UNL     1       3.795   1.845   0.412  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.726   2.160   1.072  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.825   2.811   0.423  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.453   4.158   0.744  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.284   5.202   0.740  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.635   4.963   0.401  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.022   3.695   0.091  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.121   2.600   0.101  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.702   1.299  -0.144  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.183   0.978  -1.413  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.909  -0.167  -1.664  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.208  -1.076  -0.657  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.057  -2.271  -0.922  1.00  0.00           C  
HETATM   30  F1  UNL     1       9.731  -2.145  -2.122  1.00  0.00           F  
HETATM   31  F2  UNL     1      10.043  -2.305   0.076  1.00  0.00           F  
HETATM   32  F3  UNL     1       8.375  -3.459  -0.866  1.00  0.00           F  
HETATM   33  C24 UNL     1       7.731  -0.769   0.614  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.994   0.392   0.853  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.383  -1.547  -0.052  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.592  -2.338   0.050  1.00  0.00           C  
HETATM   37  O6  UNL     1       4.721  -1.678   0.151  1.00  0.00           O  
HETATM   38  N2  UNL     1       3.777  -3.704   0.060  1.00  0.00           N  
HETATM   39  C28 UNL     1       5.187  -4.190   0.192  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.812  -4.735  -0.053  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.103  -2.099  -0.049  1.00  0.00           C  
HETATM   42  C31 UNL     1      -6.575   1.211  -0.673  1.00  0.00           C  
HETATM   43  O7  UNL     1      -6.847   2.336  -0.219  1.00  0.00           O  
HETATM   44  O8  UNL     1      -7.163   0.787  -1.833  1.00  0.00           O  
HETATM   45  C32 UNL     1      -8.063   1.571  -2.602  1.00  0.00           C  
HETATM   46  C33 UNL     1      -7.314   2.837  -3.048  1.00  0.00           C  
HETATM   47  C34 UNL     1      -5.071   1.092   1.193  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.170   2.109   1.029  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.666   2.856   2.094  1.00  0.00           C  
HETATM   50  C37 UNL     1      -4.098   2.550   3.367  1.00  0.00           C  
HETATM   51  C38 UNL     1      -5.004   1.530   3.544  1.00  0.00           C  
HETATM   52  C39 UNL     1      -5.493   0.799   2.467  1.00  0.00           C  
HETATM   53  H1  UNL     1     -10.224  -2.642  -0.208  1.00  0.00           H  
HETATM   54  H2  UNL     1      -9.431  -1.587  -1.481  1.00  0.00           H  
HETATM   55  H3  UNL     1      -9.327  -3.381  -1.527  1.00  0.00           H  
HETATM   56  H4  UNL     1      -7.449  -3.318  -0.255  1.00  0.00           H  
HETATM   57  H5  UNL     1      -8.393  -2.467   1.083  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.107  -0.403  -1.883  1.00  0.00           H  
HETATM   59  H7  UNL     1      -4.202   1.050  -1.348  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.578  -2.658  -0.913  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.467  -2.644   0.872  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.791   0.648  -0.232  1.00  0.00           H  
HETATM   63  H11 UNL     1       1.334   1.663  -0.278  1.00  0.00           H  
HETATM   64  H12 UNL     1       4.505   0.198  -0.773  1.00  0.00           H  
HETATM   65  H13 UNL     1       3.392   4.325   1.008  1.00  0.00           H  
HETATM   66  H14 UNL     1       5.011   6.228   0.978  1.00  0.00           H  
HETATM   67  H15 UNL     1       7.280   5.808   0.413  1.00  0.00           H  
HETATM   68  H16 UNL     1       8.070   3.458  -0.183  1.00  0.00           H  
HETATM   69  H17 UNL     1       6.941   1.698  -2.214  1.00  0.00           H  
HETATM   70  H18 UNL     1       8.273  -0.396  -2.679  1.00  0.00           H  
HETATM   71  H19 UNL     1       7.959  -1.483   1.421  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.661   0.549   1.858  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.219  -4.943   1.015  1.00  0.00           H  
HETATM   74  H22 UNL     1       5.410  -4.692  -0.771  1.00  0.00           H  
HETATM   75  H23 UNL     1       5.876  -3.364   0.372  1.00  0.00           H  
HETATM   76  H24 UNL     1       2.187  -4.881   0.848  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.225  -4.736  -1.006  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.343  -5.762  -0.138  1.00  0.00           H  
HETATM   79  H27 UNL     1       1.009  -3.172   0.007  1.00  0.00           H  
HETATM   80  H28 UNL     1      -8.299   1.019  -3.524  1.00  0.00           H  
HETATM   81  H29 UNL     1      -8.997   1.808  -2.071  1.00  0.00           H  
HETATM   82  H30 UNL     1      -7.921   3.292  -3.852  1.00  0.00           H  
HETATM   83  H31 UNL     1      -6.337   2.449  -3.473  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.174   3.513  -2.198  1.00  0.00           H  
HETATM   85  H33 UNL     1      -3.806   2.396   0.055  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.952   3.653   1.929  1.00  0.00           H  
HETATM   87  H35 UNL     1      -3.732   3.104   4.240  1.00  0.00           H  
HETATM   88  H36 UNL     1      -5.357   1.264   4.514  1.00  0.00           H  
HETATM   89  H37 UNL     1      -6.223   0.006   2.673  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   42   47
CONECT    7    8   58   59
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   60   61
CONECT   12   13   13   41
CONECT   13   14   62
CONECT   14   15   15   63
CONECT   15   16   35
CONECT   16   17   64
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   67
CONECT   23   24   24   68
CONECT   24   25
CONECT   25   26   26   34
CONECT   26   27   69
CONECT   27   28   28   70
CONECT   28   29   33
CONECT   29   30   31   32
CONECT   33   34   34   71
CONECT   34   72
CONECT   35   36   41   41
CONECT   36   37   37   38
CONECT   38   39   40
CONECT   39   73   74   75
CONECT   40   76   77   78
CONECT   41   79
CONECT   42   43   43   44
CONECT   44   45
CONECT   45   46   80   81
CONECT   46   82   83   84
CONECT   47   48   48   52
CONECT   48   49   85
CONECT   49   50   50   86
CONECT   50   51   87
CONECT   51   52   52   88
CONECT   52   89
END

HMDB0252935
     RDKit          3D
Granotapide
 89 92  0  0  0  0  0  0  0  0999 V2000
   -9.3366   -2.4912   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0805   -2.4652    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803   -1.2903   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -0.9746    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -1.7132    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.3182    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.0123   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -0.7941   -0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.9596    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -0.2229    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -2.0143   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -1.3381   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    0.0082   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    0.6029   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.1688   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    0.5888   -0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.8453    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    2.1595    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    2.8113    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    4.1577    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    5.2025    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    4.9633    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225    3.6946    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212    2.6002    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    1.2995   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.9782   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -0.1668   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081   -1.0757   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567   -2.2712   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313   -2.1452   -2.1223 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0428   -2.3053    0.0759 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -3.4587   -0.8659 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7308   -0.7687    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    0.3917    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -1.5473   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -2.3379    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -1.6776    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -3.7042    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -4.1895    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -4.7351   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -2.0988   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751    1.2106   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465    2.3360   -0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1630    0.7869   -1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0633    1.5711   -2.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    2.8373   -3.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    1.0918    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    2.1090    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    2.8565    2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    2.5500    3.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043    1.5298    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    0.7989    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2237   -2.6417   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -1.5866   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3265   -3.3812   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4494   -3.3177   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3929   -2.4671    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070   -0.4033   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    1.0500   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -2.6584   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -2.6441    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6480   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6630   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.1981   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    4.3254    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    6.2283    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.8083    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704    3.4577   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    1.6977   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727   -0.3961   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -1.4829    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    0.5494    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -4.9426    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -4.6919   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -3.3643    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -4.8811    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -4.7362   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -5.7615   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -3.1716    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993    1.0191   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971    1.8076   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208    3.2924   -3.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    2.4494   -3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    3.5131   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    2.3964    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    3.6532    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    3.1040    4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    1.2641    4.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    0.0055    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JTT-130	MeSH
Diethyl 2-((3-dimethylcarbamoyl-4-((4'-trifluoromethylbiphenyl-2-carbonyl)amino)phenyl)acetyloxymethyl)-2-phenylmalonate	MeSH
JTT 130	MeSH
N-[2-(Dimethylcarbamoyl)-4-{2-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl}phenyl]-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboximidate	Generator

Chemical Formula

C₃₉H₃₇F₃N₂O₈

Average Molecular Weight

718.726

Monoisotopic Molecular Weight

718.250200648

IUPAC Name

1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

Traditional Name

1,3-diethyl 2-[({2-[3-(dimethylcarbamoyl)-4-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]phenyl]acetyl}oxy)methyl]-2-phenylpropanedioate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

InChI Key

FPUQGCOBYOXAED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Biphenyl
Trifluoromethylbenzene
Benzamide
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Tertiary carboxylic acid amide
Vinylogous amide
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.93	ALOGPS
logP	7.47	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	188.36 m³·mol⁻¹	ChemAxon
Polarizability	71.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.096	30932474
DeepCCS	[M-H]-	254.271	30932474
DeepCCS	[M-2H]-	287.998	30932474
DeepCCS	[M+Na]+	261.771	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	261.3	32859911
AllCCS	[M+NH4]+	262.7	32859911
AllCCS	[M+Na]+	262.8	32859911
AllCCS	[M-H]-	247.3	32859911
AllCCS	[M+Na-2H]-	250.0	32859911
AllCCS	[M+HCOO]-	253.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Granotapide	CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1	5677.8	Standard polar	33892256
Granotapide	CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1	4270.3	Standard non polar	33892256
Granotapide	CCOC(=O)C(COC(=O)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=C(C=C2)C(F)(F)F)C(=C1)C(=O)N(C)C)(C(=O)OCC)C1=CC=CC=C1	4447.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Granotapide,1TMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	4618.1	Semi standard non polar	33892256
Granotapide,1TMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	3936.5	Standard non polar	33892256
Granotapide,1TMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	5545.6	Standard polar	33892256
Granotapide,1TBDMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	4774.1	Semi standard non polar	33892256
Granotapide,1TBDMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	4107.8	Standard non polar	33892256
Granotapide,1TBDMS,isomer #1	CCOC(=O)C(COC(=O)CC1=CC=C(N(C(=O)C2=CC=CC=C2C2=CC=C(C(F)(F)F)C=C2)[Si](C)(C)C(C)(C)C)C(C(=O)N(C)C)=C1)(C(=O)OCC)C1=CC=CC=C1	5536.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 10V, Positive-QTOF	splash10-0gi1-0180918800-ee498088779365205390	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 20V, Positive-QTOF	splash10-0002-0090201000-8e956e8728f91d9c30a0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 40V, Positive-QTOF	splash10-0092-0894152000-e0361a83b535f29e59ff	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 10V, Negative-QTOF	splash10-0gb9-0030905800-01618cd36b50248f58a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 20V, Negative-QTOF	splash10-0gba-1150903100-7d1d4eb7a08d96689509	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 40V, Negative-QTOF	splash10-00di-6491422000-603b051a3f438cee4acf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 10V, Positive-QTOF	splash10-014j-0160116900-3fa2dab926f47e87cbb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 20V, Positive-QTOF	splash10-0002-1090101000-544a25a12e6f5882bb90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 40V, Positive-QTOF	splash10-0fmi-3294125000-7bb3417f00c57eaf8979	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 10V, Negative-QTOF	splash10-014i-0010204900-47fb2614dd077bb7eade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 20V, Negative-QTOF	splash10-0006-1980815000-fd35d7254d6b94e19bb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Granotapide 40V, Negative-QTOF	splash10-00or-3810941100-db301c93a8d1ab10e172	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12934

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9782055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Granotapide (HMDB0252935)

MOL for HMDB0252935 (Granotapide)

3D MOL for HMDB0252935 (Granotapide)

3D SDF for HMDB0252935 (Granotapide)

3D-SDF for HMDB0252935 (Granotapide)

PDB for HMDB0252935 (Granotapide)

3D PDB for HMDB0252935 (Granotapide)

SMILES for HMDB0252935 (Granotapide)

INCHI for HMDB0252935 (Granotapide)

Structure for HMDB0252935 (Granotapide)

3D Structure for HMDB0252935 (Granotapide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra